CCL: Fractional coordinates to cartesian



Hi Richard,

Can you find the fractional coordinates in the cif formate? If so, you can use Mercury to read the file and output the data as cartesian coordinates.

If not, the conversion is rather straightforward to do by hand. I can send you a short Word Document on how the conversion is done with knowledge of the unit cell vectors. Basically, the fractional coordinates show the fraction of each unit cell vector that contributes to the position of that atom.

   x_cart = A_x * frac_a  + B_x * frac_b + C_x * frac_c
   y_cart = A_y * frac_a  + B_y * frac_b + C_y * frac_c
   z_cart = A_z * frac_a  + B_z * frac_b + C_z * frac_c

where A, B, and C are the unit cell vectors and A_x is the x-coordinate of unit cell vector A.

best regards,
Saman

Richard Leo Wood woodx278[-]umn.edu wrote:
Sent to CCL by: "Richard Leo Wood" [woodx278 ~~ umn.edu]
 Hi all,
 Do any of you know of any program (free?) that will convert fractional
 coordinates to cartesian coordinates?  If not in a program, is there a method
 that can be used to do it?  I spent most of yesterday searching for something,
 but I came up empty.
 I have a few crystal structures in fractional coordinates (in papers, so I don't
 have them in electronic format) that I need converted to cartesian to compare
 them to some calculations that I have done.
 TIA,
 Richard
 Richard L. Wood, Ph. D.
 University of Minnesota
 Dept. of Medicinal Chemistry,
 College of Pharmacy
 717 Delaware St. SE
 Minneapolis, MN 55414-2959
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